Details of the Drug

General Information of Drug (ID: DME4NH1)

Drug Name

Di-imidazole lexitropsin

Synonyms

DIIMIDAZOLE LEXITROPSIN; AC1NDQQ9; [1-amino-3-[[4-[(4-formamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]propylidene]azanium

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

361.36

Logarithm of the Partition Coefficient (xlogp)

-2.3

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C14H19N9O3
IUPAC Name: N-[2-[(3-amino-3-iminopropyl)carbamoyl]-1-methylimidazol-4-yl]-4-formamido-1-methylimidazole-2-carboxamide
Canonical SMILES: CN1C=C(N=C1C(=O)NC2=CN(C(=N2)C(=O)NCCC(=N)N)C)NC=O
InChI: InChI=1S/C14H19N9O3/c1-22-5-9(18-7-24)19-12(22)14(26)21-10-6-23(2)11(20-10)13(25)17-4-3-8(15)16/h5-7H,3-4H2,1-2H3,(H3,15,16)(H,17,25)(H,18,24)(H,21,26)
InChIKey: WISSDOJERIUENW-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 449424
CAS Number: 114139-02-5
TTD ID: D01YRT

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Human Deoxyribonucleic acid minor groove (hDNA min)	TTOVXHF	NOUNIPROTAC	Binder (minor groove binder)	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Defining GC-specificity in the minor groove: side-by-side binding of the di-imidazole lexitropsin to C-A-T-G-G-C-C-A-T-G. Structure. 1997 Aug 15;5(8):1033-46.